2-[3-(cyclopentylidenemethoxy)propyl]-2-ethylthiirane 1,1-dioxide

C13H22O3S — CID 176603183

IUPAC2-[3-(cyclopentylidenemethoxy)propyl]-2-ethylthiirane 1,1-dioxide
SMILESCCC1(CCCOC=C2CCCC2)CS1(=O)=O
InChIInChI=1S/C13H22O3S/c1-2-13(11-17(13,14)15)8-5-9-16-10-12-6-3-4-7-12/h10H,2-9,11H2,1H3
InChIKeyJVKGZHOTSOUJGI-UHFFFAOYSA-N
MW258.38 g/mol
LogP2.82
Rot. Bonds6

About 2-[3-(cyclopentylidenemethoxy)propyl]-2-ethylthiirane 1,1-dioxide

2-[3-(cyclopentylidenemethoxy)propyl]-2-ethylthiirane 1,1-dioxide (PubChem CID 176603183) has the molecular formula C13H22O3S and a molecular weight of 258.38 g/mol. Its IUPAC name is 2-[3-(cyclopentylidenemethoxy)propyl]-2-ethylthiirane 1,1-dioxide.

Molecular Properties

Compound Name2-[3-(cyclopentylidenemethoxy)propyl]-2-ethylthiirane 1,1-dioxide
PubChem CID176603183
Molecular FormulaC13H22O3S
Molecular Weight258.38 g/mol
Exact Mass258.13
IUPAC Name2-[3-(cyclopentylidenemethoxy)propyl]-2-ethylthiirane 1,1-dioxide
SMILESCCC1(CCCOC=C2CCCC2)CS1(=O)=O
InChIInChI=1S/C13H22O3S/c1-2-13(11-17(13,14)15)8-5-9-16-10-12-6-3-4-7-12/h10H,2-9,11H2,1H3
InChIKeyJVKGZHOTSOUJGI-UHFFFAOYSA-N
XLogP2.82
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.38
LogP ≤ 52.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

2-[2-(Cyclopentylidenemethoxy)ethyl]-2-methylthiirane 1,1-dioxide
CID 176602931
2-(Cyclopentylidenemethoxymethyl)-2-ethylthiepane 1,1-dioxide
CID 176602952
2-[2-(Cyclopentylidenemethoxy)ethyl]thiirane 1,1-dioxide
CID 176603082
3-[1-(Cyclopentylidenemethoxy)ethyl]thiane 1,1-dioxide
CID 176603111
4-[3-(Cyclopentylidenemethoxy)propyl]thiane 1,1-dioxide
CID 176603112
2-[3-(Cyclopentylidenemethoxy)propyl]thiirane 1-oxide
CID 176603130
2-Ethyl-2-[3-(2-methylprop-1-enoxy)propyl]thiirane 1,1-dioxide
CID 176603163
3-[2-(Cyclopentylidenemethoxy)ethyl]thiepane 1,1-dioxide
CID 176603218
3-[3-(Cyclopentylidenemethoxy)propyl]thiolane 1,1-dioxide
CID 176603258
2-(Cyclopentylidenemethoxymethyl)-2-ethylthiane 1-oxide
CID 176603284
3-[2-(Cyclopentylidenemethoxy)ethyl]thiane 1,1-dioxide
CID 176603294
2-ethyl-2-[3-[(E)-prop-1-enoxy]propyl]thiirane 1,1-dioxide
CID 176603319

Frequently Asked Questions

What is the IUPAC name of 2-[3-(cyclopentylidenemethoxy)propyl]-2-ethylthiirane 1,1-dioxide?
The IUPAC name of 2-[3-(cyclopentylidenemethoxy)propyl]-2-ethylthiirane 1,1-dioxide (CID 176603183) is 2-[3-(cyclopentylidenemethoxy)propyl]-2-ethylthiirane 1,1-dioxide.
What is the SMILES notation for 2-[3-(cyclopentylidenemethoxy)propyl]-2-ethylthiirane 1,1-dioxide?
The canonical SMILES for 2-[3-(cyclopentylidenemethoxy)propyl]-2-ethylthiirane 1,1-dioxide is CCC1(CCCOC=C2CCCC2)CS1(=O)=O.
What is the InChIKey of 2-[3-(cyclopentylidenemethoxy)propyl]-2-ethylthiirane 1,1-dioxide?
The InChIKey is JVKGZHOTSOUJGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22O3S/c1-2-13(11-17(13,14)15)8-5-9-16-10-12-6-3-4-7-12/h10H,2-9,11H2,1H3.
What are the key properties of 2-[3-(cyclopentylidenemethoxy)propyl]-2-ethylthiirane 1,1-dioxide?
2-[3-(cyclopentylidenemethoxy)propyl]-2-ethylthiirane 1,1-dioxide has a molecular weight of 258.38 g/mol, XLogP of 2.82, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(cyclopentylidenemethoxy)propyl]-2-ethylthiirane 1,1-dioxide is sourced from PubChem (CID 176603183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).